1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea

C17H16BrN5O — CID 24768250

IUPAC1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESN#Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1
InChIInChI=1S/C17H16BrN5O/c18-14-3-1-2-4-15(14)22-17(24)21-13-7-8-23(11-13)16-6-5-12(9-19)10-20-16/h1-6,10,13H,7-8,11H2,(H2,21,22,24)/t13-/m1/s1
InChIKeyGTKINJHCSQIPIG-CYBMUJFWSA-N
MW386.25 g/mol
LogP3.12
Rot. Bonds3

About 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea

1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 24768250) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea
PubChem CID24768250
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESN#Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1
InChIInChI=1S/C17H16BrN5O/c18-14-3-1-2-4-15(14)22-17(24)21-13-7-8-23(11-13)16-6-5-12(9-19)10-20-16/h1-6,10,13H,7-8,11H2,(H2,21,22,24)/t13-/m1/s1
InChIKeyGTKINJHCSQIPIG-CYBMUJFWSA-N
XLogP3.12
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea (CID 24768250) is 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea is N#Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea?
The InChIKey is GTKINJHCSQIPIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16BrN5O/c18-14-3-1-2-4-15(14)22-17(24)21-13-7-8-23(11-13)16-6-5-12(9-19)10-20-16/h1-6,10,13H,7-8,11H2,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 386.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3R)-1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 24768250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).